Table 2. Molecular Docking Calculation Results for the Binding Interaction of the Investigated Sulfonylurea Class of Antidiabetic Drugs GLY, CPM, and TBM with AChEa.
| ligands | hydrogen bondb | hydrophobic interactions | π–π/π-cation stacking interactionsb |
|---|---|---|---|
| GLY | PHE 295:1 (2.98 Å) | TYR 72, TYR 124, TRP 286, TYR 337, PHE 338, VAL 294, PHE 297, TYR 341, GLY 120, GLY 121, TYR 133, GLY 448, GLU 202, TRP 86, HIS 447 | TRP 86:2 (π–π) |
| TYR 341:1 (π–π) | |||
| CPM | ASP 74:1 (2.83 Å) | ASP 74, TYR 124, TYR 337, PHE 338, TYR 341, GLY 121, TRP 86 | TRP 86:2 (π–π) |
| TYR 124:1 (3.00 Å) | |||
| TBM | PHE 295:1 (3.17 Å) | TYR 124, TYR 337, PHE 338, VAL 294, PHE 295, PHE 297, TYR 341, TRP 286 | TRP 286:1 (π–π) |
| DON | PHE 295:1 (3.06 Å) | TYR 72, ASP 74, TYR 124, TRP 286, TYR 337, PHE 338, PHE 295, PHE 297, TYR 341, GLY 120, GLY 121, TRP 86, GLU 202, SER 293, HIS 447 | TRP 86:2 (π–π) |
| TRP 286:1 (π–π) | |||
| TRP 86:1 (π-cat) |
a
The calculated parameters for the model drug DON are also included for comparison.
b
The number against each amino acid residue indicates the number of corresponding interactions.